Boeravinone E
PubChem CID: 11537197
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| Compound Synonyms | boeravinone E, 137787-00-9, 3,6,9,11-tetrahydroxy-10-methyl-6H-chromeno[3,4-b]chromen-12-one, 3,6,9,11-Tetrahydroxy-10-methyl[1]benzopyrano[3,4-b][1]benzopyran-12(6H)-one, boeravinoneE, 3,6,9,11-tetrahydroxy-10-methyl-6H-chromeno(3,4-b)chromen-12-one, CHEMBL222274, SCHEMBL13335931, HY-N2948, MFA78700, BDBM50321308, AKOS032948261, DA-51336, MS-24908, CS-0023575, G14295, 3,6,9,11-Tetrahydroxy-10-methyl-6a,12a-dehydroretenoid, 3,6,9,11-TETRAHYDROXY-10-METHYL-6H-5,7-DIOXATETRAPHEN-12-ONE |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 116.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1C2CCCCC2CC2CCC3CCCCC3C21 |
| Np Classifier Class | Rotenoids |
| Deep Smiles | Occcc-ccCOc6c%10)))O))occc6=O))cO)ccc6)O))C |
| Heavy Atom Count | 24.0 |
| Classyfire Class | Isoflavonoids |
| Scaffold Graph Node Level | OC1C2CCCCC2OC2COC3CCCCC3C21 |
| Classyfire Subclass | Rotenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 573.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | Q9UNQ0, P79208, P05979, P56817 |
| Iupac Name | 3,6,9,11-tetrahydroxy-10-methyl-6H-chromeno[3,4-b]chromen-12-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Target Id | NPT740 |
| Xlogp | 2.0 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C17H12O7 |
| Scaffold Graph Node Bond Level | O=c1c2c(oc3ccccc13)COc1ccccc1-2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NCWLTPKGFNPAMP-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.1176470588235294 |
| Logs | -4.299 |
| Rotatable Bond Count | 0.0 |
| Logd | 0.738 |
| Synonyms | boeravinone e |
| Esol Class | Soluble |
| Functional Groups | c=O, cO, cOC(c)O, coc |
| Compound Name | Boeravinone E |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 328.058 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 328.058 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 328.27 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -3.490044533333333 |
| Inchi | InChI=1S/C17H12O7/c1-6-9(19)5-11-13(14(6)20)15(21)12-8-3-2-7(18)4-10(8)24-17(22)16(12)23-11/h2-5,17-20,22H,1H3 |
| Smiles | CC1=C(C2=C(C=C1O)OC3=C(C2=O)C4=C(C=C(C=C4)O)OC3O)O |
| Nring | 4.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Isoflavonoids |
- 1. Outgoing r'ship
FOUND_INto/from Boerhavia Diffusa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all